4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

C21H25NO5 — CID 20991295

IUPAC4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-3-26-19-12-16(13-22-20(23)9-10-21(24)25)7-8-18(19)27-14-17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyATWCBTIDEDNCII-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.45
Rot. Bonds10

About 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20991295) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20991295
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-3-26-19-12-16(13-22-20(23)9-10-21(24)25)7-8-18(19)27-14-17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyATWCBTIDEDNCII-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
4-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylamino]-4-oxobutanoic acid
CID 20986156
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
CID 9151455
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22686463
4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20985430

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20991295) is 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is CCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1.
What is the InChIKey of 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is ATWCBTIDEDNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-26-19-12-16(13-22-20(23)9-10-21(24)25)7-8-18(19)27-14-17-6-4-5-15(2)11-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20991295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).